# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 00:32:10 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 KVI  KVI  '(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)'  peptide  121  55  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_KVI
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 KVI  C7   C  C     0   0.529  -10.4111   3.1289   0.2834
 KVI  O2   O  O     0  -0.499   -9.9907   4.2506   0.0396
 KVI  C8   C  CH3   0  -0.777  -11.8861   2.8165   0.2924
 KVI  N10  N  NH1   0  -0.633   -9.6049   2.0859   0.5651
 KVI  C33  C  CH1   0  -0.260   -8.1696   2.1528   0.5390
 KVI  C34  C  C     0   0.578   -7.6194   0.9412  -0.2086
 KVI  O8   O  O     0  -0.478   -8.2860  -0.0624  -0.3979
 KVI  C35  C  CH1   0   0.039   -7.5608   2.1878   1.9597
 KVI  O9   O  OH1   0  -0.659   -7.8321   0.9877   2.6460
 KVI  C36  C  CH3   0  -0.689   -8.0058   3.4115   2.7408
 KVI  N8   N  NH1   0  -0.624   -6.3432   1.0847  -0.6030
 KVI  C14  C  CH1   0  -0.233   -5.5247   0.0103  -1.0975
 KVI  C15  C  C     0   0.581   -4.3375  -0.1839  -0.1533
 KVI  O5   O  O     0  -0.481   -4.0533   0.6384   0.7036
 KVI  C16  C  CH1   0  -0.219   -5.1159   0.2136  -2.5742
 KVI  C17  C  CH2   0  -0.429   -4.3378   1.5046  -2.8534
 KVI  C18  C  CH3   0  -0.663   -6.3617   0.1482  -3.4529
 KVI  C19  C  CH3   0  -0.683   -2.8682   1.5072  -2.4463
 KVI  N9   N  NH1   0  -0.624   -3.6555  -1.3239  -0.3504
 KVI  C20  C  CH1   0  -0.210   -2.4432  -1.6534   0.3488
 KVI  C21  C  CH2   0  -0.433   -2.5818  -2.9152   1.2151
 KVI  C22  C  CH2   0  -0.407   -3.7132  -2.8302   2.2295
 KVI  C23  C  CH2   0  -0.421   -3.7419  -4.0393   3.1575
 KVI  C24  C  CH3   0  -0.663   -4.8883  -3.9883   4.1573
 KVI  C25  C  C     0   0.425   -1.2906  -1.8401  -0.6284
 KVI  O6   O  O     0  -0.387   -1.4902  -2.0106  -1.8079
 KVI  C26  C  CH2   0  -0.578    0.0863  -1.8637  -0.0163
 KVI  C27  C  CH1   0  -0.395    1.2022  -1.4942  -0.9859
 KVI  C28  C  CH2   0  -0.439    1.0902  -0.0588  -1.5347
 KVI  C29  C  CH2   0  -0.419    1.0831   1.0487  -0.4888
 KVI  C30  C  CH2   0  -0.422    0.9888   2.4309  -1.1249
 KVI  C31  C  CH3   0  -0.662    0.9711   3.5517  -0.0958
 KVI  C32  C  C     0   0.592    2.5566  -1.6746  -0.3185
 KVI  O7   O  O     0  -0.489    2.7121  -1.6279   0.8927
 KVI  N6   N  NH1   0  -0.627    3.5720  -1.8596  -1.1848
 KVI  C9   C  CH1   0  -0.252    4.9648  -1.8760  -0.8167
 KVI  C10  C  C     0   0.589    5.6598  -0.6621  -1.4208
 KVI  O3   O  O     0  -0.486    5.4165  -0.2901  -2.5578
 KVI  C11  C  CH2   0  -0.414    5.6683  -3.1430  -1.3109
 KVI  C12  C  CH2   0  -0.584    5.0978  -4.3930  -0.6615
 KVI  C13  C  C     0   0.531    5.8121  -5.6567  -1.0943
 KVI  O4   O  O     0  -0.496    6.9960  -5.6655  -1.4017
 KVI  N7   N  NH2   0  -0.804    5.0532  -6.7627  -1.0899
 KVI  N1   N  NH1   0  -0.635    6.5661  -0.0660  -0.6329
 KVI  C1   C  CH1   0  -0.191    7.4530   0.9438  -1.1454
 KVI  C6   C  C     0   0.517    8.4191   0.3297  -2.1649
 KVI  O1   O  O     0  -0.478    8.7337  -0.8478  -2.1231
 KVI  C2   C  CH2   0  -0.461    8.2366   1.5990  -0.0080
 KVI  C3   C  CH2   0  -0.455    7.3437   2.3263   0.9893
 KVI  C4   C  CH2   0  -0.230    8.1633   3.0704   2.0324
 KVI  N2   N  NH1   0  -0.647    7.2903   3.7425   2.9661
 KVI  C5   C  C     0   0.545    7.7984   4.3407   4.0896
 KVI  N4   N  NH2   0  -0.839    6.8762   5.1279   4.7495
 KVI  N3   N  N     0  -0.713    9.0226   4.1679   4.4266
 KVI  N5   N  NH2   0  -0.800    8.9025   1.2014  -3.0582
 KVI  H32  H  HCH3  0   0.267  -12.3032   3.0189  -0.6942
 KVI  H33  H  HCH3  0   0.250  -12.1134   1.7870   0.5611
 KVI  H34  H  HCH3  0   0.267  -12.3894   3.4765   0.9984
 KVI  H9   H  HNH1  0   0.399  -10.0173   1.1719   0.6687
 KVI  H61  H  HCH1  0   0.289   -7.8716   3.0667   0.0196
 KVI  H62  H  HCH1  0   0.238   -6.4734   2.2233   1.8493
 KVI  H63  H  HOH1  0   0.445   -8.7608   0.9847   2.9029
 KVI  H64  H  HCH3  0   0.228   -9.0857   3.4186   2.8998
 KVI  H65  H  HCH3  0   0.245   -7.5219   3.4270   3.7177
 KVI  H66  H  HCH3  0   0.235   -7.7374   4.3288   2.2179
 KVI  H40  H  HNH1  0   0.401   -5.8678   1.9387  -0.3557
 KVI  H41  H  HCH1  0   0.292   -6.1277  -0.9010  -1.0570
 KVI  H12  H  HCH1  0   0.231   -4.4744  -0.6314  -2.8477
 KVI  H13  H  HCH2  0   0.233   -4.3871   1.6802  -3.9314
 KVI  H14  H  HCH2  0   0.218   -4.8549   2.3578  -2.4032
 KVI  H15  H  HCH3  0   0.225   -7.0154   1.0060  -3.2860
 KVI  H16  H  HCH3  0   0.237   -6.0807   0.1505  -4.5066
 KVI  H17  H  HCH3  0   0.231   -6.9424  -0.7556  -3.2638
 KVI  H42  H  HCH3  0   0.233   -2.3688   2.3906  -2.8464
 KVI  H43  H  HCH3  0   0.224   -2.7216   1.5239  -1.3678
 KVI  H44  H  HCH3  0   0.224   -2.3532   0.6295  -2.8396
 KVI  H45  H  HNH1  0   0.401   -3.9629  -1.9535  -1.0758
 KVI  H18  H  HCH1  0   0.281   -2.2099  -0.8136   1.0070
 KVI  H19  H  HCH2  0   0.237   -2.7288  -3.7859   0.5675
 KVI  H20  H  HCH2  0   0.249   -1.6360  -3.0758   1.7397
 KVI  H21  H  HCH2  0   0.218   -3.6089  -1.9167   2.8240
 KVI  H22  H  HCH2  0   0.220   -4.6717  -2.7519   1.7091
 KVI  H46  H  HCH2  0   0.215   -3.8171  -4.9526   2.5593
 KVI  H47  H  HCH2  0   0.215   -2.7898  -4.1052   3.6927
 KVI  H48  H  HCH3  0   0.228   -4.8866  -4.8620   4.8097
 KVI  H49  H  HCH3  0   0.218   -4.8211  -3.1017   4.7903
 KVI  H50  H  HCH3  0   0.217   -5.8540  -3.9574   3.6493
 KVI  H23  H  HCH2  0   0.272    0.1011  -1.2321   0.8738
 KVI  H24  H  HCH2  0   0.305    0.2432  -2.8844   0.3527
 KVI  H51  H  HCH1  0   0.277    1.1564  -2.1714  -1.8442
 KVI  H52  H  HCH2  0   0.235    1.9158   0.1115  -2.2326
 KVI  H53  H  HCH2  0   0.246    0.1822   0.0088  -2.1382
 KVI  H54  H  HCH2  0   0.211    0.2396   0.9173   0.1970
 KVI  H55  H  HCH2  0   0.221    1.9849   0.9979   0.1296
 KVI  H56  H  HCH2  0   0.215    1.8314   2.5709  -1.8092
 KVI  H57  H  HCH2  0   0.218    0.0868   2.4833  -1.7432
 KVI  H58  H  HCH3  0   0.228    0.9085   4.5312  -0.5709
 KVI  H59  H  HCH3  0   0.217    0.1169   3.4544   0.5765
 KVI  H60  H  HCH3  0   0.217    1.8755   3.5378   0.5153
 KVI  H35  H  HNH1  0   0.398    3.3661  -1.8543  -2.1724
 KVI  H8   H  HCH1  0   0.280    5.0205  -1.8376   0.2727
 KVI  H10  H  HCH2  0   0.246    5.5750  -3.2042  -2.3988
 KVI  H11  H  HCH2  0   0.254    6.7340  -3.0570  -1.0930
 KVI  H36  H  HCH2  0   0.277    5.1973  -4.3213   0.4272
 KVI  H37  H  HCH2  0   0.261    4.0277  -4.4763  -0.8625
 KVI  H38  H  HNH2  0   0.406    4.0837  -6.7385  -0.8269
 KVI  H39  H  HNH2  0   0.398    5.4589  -7.6627  -1.2880
 KVI  H25  H  HNH1  0   0.407    6.7761  -0.4765   0.2637
 KVI  H1   H  HCH1  0   0.277    6.8568   1.7151  -1.6428
 KVI  H2   H  HCH2  0   0.248    8.8412   0.8434   0.5046
 KVI  H3   H  HCH2  0   0.256    8.9400   2.3083  -0.4499
 KVI  H4   H  HCH2  0   0.231    6.7028   3.0317   0.4498
 KVI  H5   H  HCH2  0   0.235    6.6790   1.6240   1.4982
 KVI  H6   H  HCH2  0   0.230    8.7867   2.3655   2.5844
 KVI  H7   H  HCH2  0   0.210    8.8486   3.7705   1.5367
 KVI  H26  H  HNH1  0   0.378    6.5060   4.2171   2.5450
 KVI  H28  H  HNH2  0   0.382    5.9140   4.8314   4.6873
 KVI  H29  H  HNH2  0   0.384    7.1264   5.3806   5.6921
 KVI  H27  H  H     0   0.316    9.2134   4.6058   5.3204
 KVI  H30  H  HNH2  0   0.409    8.6023   2.1608  -3.0827
 KVI  H31  H  HNH2  0   0.404    9.5893   0.9153  -3.7368

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 KVI  C36  C35  single  1.518  0.020  1.518
 KVI  O8   C34  double  1.220  0.020  1.220
 KVI  C35  C33  single  1.546  0.020  1.546
 KVI  C35  O9   single  1.409  0.020  1.409
 KVI  C33  C34  single  1.526  0.020  1.526
 KVI  C33  N10  single  1.437  0.020  1.437
 KVI  C34  N8   single  1.343  0.020  1.343
 KVI  C19  C17  single  1.525  0.020  1.525
 KVI  O2   C7   double  1.222  0.020  1.222
 KVI  N10  C7   single  1.348  0.020  1.348
 KVI  C22  C21  single  1.522  0.020  1.522
 KVI  C22  C23  single  1.524  0.020  1.524
 KVI  C7   C8   single  1.508  0.020  1.508
 KVI  N8   C14  single  1.438  0.020  1.438
 KVI  C21  C20  single  1.537  0.020  1.537
 KVI  N9   C20  single  1.438  0.020  1.438
 KVI  N9   C15  single  1.343  0.020  1.343
 KVI  C14  C15  single  1.529  0.020  1.529
 KVI  C14  C16  single  1.546  0.020  1.546
 KVI  C17  C16  single  1.533  0.020  1.533
 KVI  C23  C24  single  1.522  0.020  1.522
 KVI  C20  C25  single  1.523  0.020  1.523
 KVI  C15  O5   double  1.221  0.020  1.221
 KVI  C16  C18  single  1.526  0.020  1.526
 KVI  O6   C25  double  1.208  0.020  1.208
 KVI  C25  C26  single  1.507  0.020  1.507
 KVI  C26  C27  single  1.524  0.020  1.524
 KVI  C27  C28  single  1.541  0.020  1.541
 KVI  C27  C32  single  1.521  0.020  1.521
 KVI  C28  C29  single  1.523  0.020  1.523
 KVI  C32  N6   single  1.348  0.020  1.348
 KVI  C32  O7   double  1.222  0.020  1.222
 KVI  N6   C9   single  1.441  0.020  1.441
 KVI  C29  C30  single  1.524  0.020  1.524
 KVI  C11  C9   single  1.531  0.020  1.531
 KVI  C11  C12  single  1.520  0.020  1.520
 KVI  O4   C13  double  1.223  0.020  1.223
 KVI  O3   C10  double  1.221  0.020  1.221
 KVI  C9   C10  single  1.524  0.020  1.524
 KVI  C12  C13  single  1.515  0.020  1.515
 KVI  C13  N7   single  1.341  0.020  1.341
 KVI  C10  N1   single  1.341  0.020  1.341
 KVI  C30  C31  single  1.522  0.020  1.522
 KVI  N1   C1   single  1.438  0.020  1.438
 KVI  C1   C6   single  1.533  0.020  1.533
 KVI  C1   C2   single  1.529  0.020  1.529
 KVI  N5   C6   single  1.339  0.020  1.339
 KVI  C6   O1   double  1.219  0.020  1.219
 KVI  C2   C3   single  1.523  0.020  1.523
 KVI  C3   C4   single  1.521  0.020  1.521
 KVI  C4   N2   single  1.444  0.020  1.444
 KVI  N3   C5   double  1.282  0.020  1.282
 KVI  N2   C5   single  1.370  0.020  1.370
 KVI  C5   N4   single  1.380  0.020  1.380
 KVI  C1   H1   single  0.970  0.020  1.090
 KVI  C2   H2   single  0.970  0.020  1.090
 KVI  C2   H3   single  0.970  0.020  1.090
 KVI  C3   H4   single  0.970  0.020  1.090
 KVI  C3   H5   single  0.970  0.020  1.090
 KVI  C4   H6   single  0.970  0.020  1.090
 KVI  C4   H7   single  0.970  0.020  1.090
 KVI  C9   H8   single  0.970  0.020  1.090
 KVI  N10  H9   single  0.860  0.020  1.020
 KVI  C11  H10  single  0.970  0.020  1.090
 KVI  C11  H11  single  0.970  0.020  1.090
 KVI  C16  H12  single  0.970  0.020  1.090
 KVI  C17  H13  single  0.970  0.020  1.090
 KVI  C17  H14  single  0.970  0.020  1.090
 KVI  C18  H15  single  0.970  0.020  1.090
 KVI  C18  H16  single  0.970  0.020  1.090
 KVI  C18  H17  single  0.970  0.020  1.090
 KVI  C20  H18  single  0.970  0.020  1.090
 KVI  C21  H19  single  0.970  0.020  1.090
 KVI  C21  H20  single  0.970  0.020  1.090
 KVI  C22  H21  single  0.970  0.020  1.090
 KVI  C22  H22  single  0.970  0.020  1.090
 KVI  C26  H23  single  0.970  0.020  1.090
 KVI  C26  H24  single  0.970  0.020  1.090
 KVI  N1   H25  single  0.860  0.020  1.020
 KVI  N2   H26  single  0.890  0.020  1.040
 KVI  N3   H27  single  0.890  0.020  1.040
 KVI  N4   H28  single  0.890  0.020  1.040
 KVI  N4   H29  single  0.890  0.020  1.040
 KVI  N5   H30  single  0.860  0.020  1.020
 KVI  N5   H31  single  0.860  0.020  1.020
 KVI  C8   H32  single  0.970  0.020  1.090
 KVI  C8   H33  single  0.970  0.020  1.090
 KVI  C8   H34  single  0.970  0.020  1.090
 KVI  N6   H35  single  0.860  0.020  1.020
 KVI  C12  H36  single  0.970  0.020  1.090
 KVI  C12  H37  single  0.970  0.020  1.090
 KVI  N7   H38  single  0.860  0.020  1.020
 KVI  N7   H39  single  0.860  0.020  1.020
 KVI  N8   H40  single  0.860  0.020  1.020
 KVI  C14  H41  single  0.970  0.020  1.090
 KVI  C19  H42  single  0.970  0.020  1.090
 KVI  C19  H43  single  0.970  0.020  1.090
 KVI  C19  H44  single  0.970  0.020  1.090
 KVI  N9   H45  single  0.860  0.020  1.020
 KVI  C23  H46  single  0.970  0.020  1.090
 KVI  C23  H47  single  0.970  0.020  1.090
 KVI  C24  H48  single  0.970  0.020  1.090
 KVI  C24  H49  single  0.970  0.020  1.090
 KVI  C24  H50  single  0.970  0.020  1.090
 KVI  C27  H51  single  0.970  0.020  1.090
 KVI  C28  H52  single  0.970  0.020  1.090
 KVI  C28  H53  single  0.970  0.020  1.090
 KVI  C29  H54  single  0.970  0.020  1.090
 KVI  C29  H55  single  0.970  0.020  1.090
 KVI  C30  H56  single  0.970  0.020  1.090
 KVI  C30  H57  single  0.970  0.020  1.090
 KVI  C31  H58  single  0.970  0.020  1.090
 KVI  C31  H59  single  0.970  0.020  1.090
 KVI  C31  H60  single  0.970  0.020  1.090
 KVI  C33  H61  single  0.970  0.020  1.090
 KVI  C35  H62  single  0.970  0.020  1.090
 KVI  O9   H63  single  0.850  0.020  0.980
 KVI  C36  H64  single  0.970  0.020  1.090
 KVI  C36  H65  single  0.970  0.020  1.090
 KVI  C36  H66  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 KVI  N10  C7   C8   115.05  3.000
 KVI  C8   C7   O2   121.85  3.000
 KVI  N10  C7   O2   123.09  3.000
 KVI  H34  C8   H33  108.46  3.000
 KVI  H34  C8   H32  107.29  3.000
 KVI  H33  C8   H32  108.61  3.000
 KVI  H34  C8   C7   109.29  3.000
 KVI  H33  C8   C7   113.70  3.000
 KVI  H32  C8   C7   109.29  3.000
 KVI  H9   N10  C33  116.92  3.000
 KVI  H9   N10  C7   118.58  3.000
 KVI  C33  N10  C7   123.88  3.000
 KVI  H61  C33  C35  108.09  3.000
 KVI  H61  C33  C34  109.44  3.000
 KVI  C35  C33  C34  109.03  3.000
 KVI  H61  C33  N10  108.66  3.000
 KVI  C34  C33  N10  109.39  3.000
 KVI  C35  C33  N10  112.19  3.000
 KVI  N8   C34  O8   124.16  3.000
 KVI  N8   C34  C33  113.67  3.000
 KVI  O8   C34  C33  122.16  3.000
 KVI  H62  C35  C36  108.49  3.000
 KVI  H62  C35  O9   105.57  3.000
 KVI  C36  C35  O9   112.30  3.000
 KVI  H62  C35  C33  107.43  3.000
 KVI  O9   C35  C33  110.64  3.000
 KVI  C36  C35  C33  112.06  3.000
 KVI  H63  O9   C35  108.55  3.000
 KVI  H66  C36  H65  107.98  3.000
 KVI  H66  C36  H64  107.94  3.000
 KVI  H65  C36  H64  107.97  3.000
 KVI  H66  C36  C35  111.07  3.000
 KVI  H65  C36  C35  110.02  3.000
 KVI  H64  C36  C35  111.72  3.000
 KVI  H40  N8   C14  116.66  3.000
 KVI  H40  N8   C34  117.80  3.000
 KVI  C14  N8   C34  124.17  3.000
 KVI  H41  C14  C16  106.91  3.000
 KVI  H41  C14  C15  107.42  3.000
 KVI  C16  C14  C15  113.65  3.000
 KVI  H41  C14  N8   107.22  3.000
 KVI  C16  C14  N8   112.38  3.000
 KVI  C15  C14  N8   108.92  3.000
 KVI  N9   C15  O5   123.80  3.000
 KVI  O5   C15  C14  121.90  3.000
 KVI  N9   C15  C14  114.29  3.000
 KVI  H12  C16  C18  107.53  3.000
 KVI  H12  C16  C17  107.87  3.000
 KVI  C18  C16  C17  110.22  3.000
 KVI  H12  C16  C14  106.97  3.000
 KVI  C18  C16  C14  109.18  3.000
 KVI  C17  C16  C14  114.78  3.000
 KVI  H14  C17  H13  105.01  3.000
 KVI  H14  C17  C19  110.13  3.000
 KVI  H13  C17  C19  107.84  3.000
 KVI  H14  C17  C16  109.98  3.000
 KVI  H13  C17  C16  106.98  3.000
 KVI  C19  C17  C16  116.22  3.000
 KVI  H17  C18  H16  107.85  3.000
 KVI  H17  C18  H15  107.81  3.000
 KVI  H16  C18  H15  107.48  3.000
 KVI  H17  C18  C16  111.74  3.000
 KVI  H16  C18  C16  110.24  3.000
 KVI  H15  C18  C16  111.55  3.000
 KVI  H44  C19  H43  107.81  3.000
 KVI  H44  C19  H42  107.65  3.000
 KVI  H43  C19  H42  106.81  3.000
 KVI  H44  C19  C17  110.94  3.000
 KVI  H43  C19  C17  113.22  3.000
 KVI  H42  C19  C17  110.16  3.000
 KVI  H45  N9   C20  117.63  3.000
 KVI  H45  N9   C15  118.73  3.000
 KVI  C20  N9   C15  123.47  3.000
 KVI  H18  C20  C25  108.62  3.000
 KVI  H18  C20  C21  108.11  3.000
 KVI  C25  C20  C21  109.23  3.000
 KVI  H18  C20  N9   107.27  3.000
 KVI  C25  C20  N9   110.75  3.000
 KVI  C21  C20  N9   112.72  3.000
 KVI  H20  C21  H19  106.44  3.000
 KVI  H20  C21  C22  109.36  3.000
 KVI  H19  C21  C22  109.80  3.000
 KVI  H20  C21  C20  108.24  3.000
 KVI  H19  C21  C20  109.37  3.000
 KVI  C22  C21  C20  113.39  3.000
 KVI  H22  C22  H21  106.39  3.000
 KVI  H22  C22  C23  109.27  3.000
 KVI  H21  C22  C23  109.45  3.000
 KVI  H22  C22  C21  109.78  3.000
 KVI  H21  C22  C21  109.73  3.000
 KVI  C23  C22  C21  112.05  3.000
 KVI  H47  C23  H46  106.07  3.000
 KVI  H47  C23  C24  109.64  3.000
 KVI  H46  C23  C24  109.59  3.000
 KVI  H47  C23  C22  109.22  3.000
 KVI  H46  C23  C22  109.30  3.000
 KVI  C24  C23  C22  112.80  3.000
 KVI  H50  C24  H49  107.54  3.000
 KVI  H50  C24  H48  107.61  3.000
 KVI  H49  C24  H48  107.69  3.000
 KVI  H50  C24  C23  111.19  3.000
 KVI  H49  C24  C23  111.21  3.000
 KVI  H48  C24  C23  111.41  3.000
 KVI  C26  C25  O6   123.04  3.000
 KVI  C26  C25  C20  115.65  3.000
 KVI  O6   C25  C20  121.25  3.000
 KVI  H24  C26  H23  105.21  3.000
 KVI  H24  C26  C27  109.57  3.000
 KVI  H23  C26  C27  111.64  3.000
 KVI  H24  C26  C25  106.38  3.000
 KVI  H23  C26  C25  109.54  3.000
 KVI  C27  C26  C25  114.00  3.000
 KVI  H51  C27  C32  107.94  3.000
 KVI  H51  C27  C28  107.11  3.000
 KVI  C32  C27  C28  109.36  3.000
 KVI  H51  C27  C26  108.57  3.000
 KVI  C32  C27  C26  110.13  3.000
 KVI  C28  C27  C26  113.54  3.000
 KVI  H53  C28  H52  105.38  3.000
 KVI  H53  C28  C29  109.30  3.000
 KVI  H52  C28  C29  109.16  3.000
 KVI  H53  C28  C27  108.35  3.000
 KVI  H52  C28  C27  108.50  3.000
 KVI  C29  C28  C27  115.67  3.000
 KVI  H55  C29  H54  105.98  3.000
 KVI  H55  C29  C30  109.20  3.000
 KVI  H54  C29  C30  108.81  3.000
 KVI  H55  C29  C28  110.50  3.000
 KVI  H54  C29  C28  110.26  3.000
 KVI  C30  C29  C28  111.90  3.000
 KVI  H57  C30  H56  105.96  3.000
 KVI  H57  C30  C31  109.70  3.000
 KVI  H56  C30  C31  109.73  3.000
 KVI  H57  C30  C29  109.27  3.000
 KVI  H56  C30  C29  109.23  3.000
 KVI  C31  C30  C29  112.73  3.000
 KVI  H60  C31  H59  107.61  3.000
 KVI  H60  C31  H58  107.64  3.000
 KVI  H59  C31  H58  107.67  3.000
 KVI  H60  C31  C30  111.07  3.000
 KVI  H59  C31  C30  111.10  3.000
 KVI  H58  C31  C30  111.57  3.000
 KVI  N6   C32  O7   123.13  3.000
 KVI  O7   C32  C27  122.95  3.000
 KVI  N6   C32  C27  113.91  3.000
 KVI  H35  N6   C9   116.58  3.000
 KVI  H35  N6   C32  118.35  3.000
 KVI  C9   N6   C32  124.45  3.000
 KVI  H8   C9   C11  109.14  3.000
 KVI  H8   C9   C10  110.15  3.000
 KVI  C11  C9   C10  108.76  3.000
 KVI  H8   C9   N6   107.70  3.000
 KVI  C10  C9   N6   109.30  3.000
 KVI  C11  C9   N6   111.79  3.000
 KVI  N1   C10  O3   123.13  3.000
 KVI  N1   C10  C9   115.44  3.000
 KVI  O3   C10  C9   121.41  3.000
 KVI  H11  C11  H10  106.65  3.000
 KVI  H11  C11  C12  110.26  3.000
 KVI  H10  C11  C12  110.31  3.000
 KVI  H11  C11  C9   108.60  3.000
 KVI  H10  C11  C9   109.15  3.000
 KVI  C12  C11  C9   111.72  3.000
 KVI  H37  C12  H36  106.08  3.000
 KVI  H37  C12  C13  110.23  3.000
 KVI  H36  C12  C13  107.20  3.000
 KVI  H37  C12  C11  110.61  3.000
 KVI  H36  C12  C11  109.68  3.000
 KVI  C13  C12  C11  112.77  3.000
 KVI  N7   C13  O4   122.85  3.000
 KVI  N7   C13  C12  114.85  3.000
 KVI  O4   C13  C12  122.29  3.000
 KVI  H39  N7   H38  117.50  3.000
 KVI  H39  N7   C13  120.56  3.000
 KVI  H38  N7   C13  121.79  3.000
 KVI  H25  N1   C1   118.31  3.000
 KVI  H25  N1   C10  118.84  3.000
 KVI  C1   N1   C10  121.30  3.000
 KVI  H1   C1   C2   108.38  3.000
 KVI  H1   C1   C6   108.87  3.000
 KVI  C2   C1   C6   110.09  3.000
 KVI  H1   C1   N1   108.71  3.000
 KVI  C2   C1   N1   110.60  3.000
 KVI  C6   C1   N1   110.14  3.000
 KVI  N5   C6   O1   123.96  3.000
 KVI  O1   C6   C1   121.78  3.000
 KVI  N5   C6   C1   114.24  3.000
 KVI  H3   C2   H2   106.38  3.000
 KVI  H3   C2   C3   109.40  3.000
 KVI  H2   C2   C3   110.28  3.000
 KVI  H3   C2   C1   107.90  3.000
 KVI  H2   C2   C1   109.61  3.000
 KVI  C3   C2   C1   113.03  3.000
 KVI  H5   C3   H4   106.70  3.000
 KVI  H5   C3   C4   108.84  3.000
 KVI  H4   C3   C4   109.76  3.000
 KVI  H5   C3   C2   110.77  3.000
 KVI  H4   C3   C2   109.15  3.000
 KVI  C4   C3   C2   111.51  3.000
 KVI  H7   C4   H6   106.48  3.000
 KVI  H7   C4   N2   111.87  3.000
 KVI  H6   C4   N2   108.60  3.000
 KVI  H7   C4   C3   109.79  3.000
 KVI  H6   C4   C3   109.80  3.000
 KVI  N2   C4   C3   110.20  3.000
 KVI  H26  N2   C5   115.16  3.000
 KVI  H26  N2   C4   114.77  3.000
 KVI  C5   N2   C4   120.60  3.000
 KVI  N3   C5   N4   126.11  3.000
 KVI  N4   C5   N2   113.15  3.000
 KVI  N3   C5   N2   120.72  3.000
 KVI  H29  N4   H28  111.61  3.000
 KVI  H29  N4   C5   115.11  3.000
 KVI  H28  N4   C5   116.11  3.000
 KVI  H27  N3   C5   110.70  3.000
 KVI  H31  N5   H30  117.28  3.000
 KVI  H31  N5   C6   120.73  3.000
 KVI  H30  N5   C6   121.99  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 KVI  CONST_01  C33  N10  C7   O2      0.00   0.0  0
 KVI  CONST_02  C33  N10  C7   C8    180.00   0.0  0
 KVI  CONST_03  C14  N8   C34  C33   180.00   0.0  0
 KVI  CONST_04  C14  N8   C34  O8      0.00   0.0  0
 KVI  CONST_05  C20  N9   C15  C14   180.00   0.0  0
 KVI  CONST_06  C20  N9   C15  O5      0.00   0.0  0
 KVI  CONST_07  C9   N6   C32  C27   180.00   0.0  0
 KVI  CONST_08  C9   N6   C32  O7      0.00   0.0  0
 KVI  CONST_09  C1   N1   C10  C9    180.00   0.0  0
 KVI  CONST_10  C1   N1   C10  O3      0.00   0.0  0
 KVI  CONST_11  N3   C5   N2   C4      0.00   0.0  0
 KVI  CONST_12  N4   C5   N2   C4    180.00   0.0  0
 KVI  CONST_13  H9   N10  C7   O2    180.00   0.0  0
 KVI  CONST_14  H40  N8   C34  C33     0.00   0.0  0
 KVI  CONST_15  H45  N9   C15  C14     0.00   0.0  0
 KVI  CONST_16  H35  N6   C32  C27     0.00   0.0  0
 KVI  CONST_17  H25  N1   C10  C9      0.00   0.0  0
 KVI  CONST_18  H38  N7   C13  C12     0.00   0.0  0
 KVI  CONST_19  H39  N7   C13  C12   180.00   0.0  0
 KVI  CONST_20  H30  N5   C6   C1      0.00   0.0  0
 KVI  CONST_21  H31  N5   C6   C1    180.00   0.0  0
 KVI  CONST_22  H27  N3   C5   N2    180.00   0.0  0
 KVI  Var_01    C23  C22  C21  C20  -174.66  30.0  1
 KVI  Var_02    C27  C26  C25  C20  -156.81  30.0  3
 KVI  Var_03    C24  C23  C22  C21  -178.59  30.0  3
 KVI  Var_04    C30  C29  C28  C27   179.22  30.0  3
 KVI  Var_05    C31  C30  C29  C28   179.63  30.0  3
 KVI  Var_06    C13  C12  C11  C9   -177.83  30.0  3
 KVI  Var_07    O4   C13  C12  C11    30.51  30.0  3
 KVI  Var_08    C4   C3   C2   C1   -174.79  30.0  3
 KVI  Var_09    N2   C4   C3   C2   -179.69  30.0  3
 KVI  Var_10    C5   N2   C4   C3    171.89  30.0  3
 KVI  Var_11    H32  C8   C7   O2     60.60  30.0  3
 KVI  Var_12    H42  C19  C17  C16   169.84  30.0  3
 KVI  Var_13    H48  C24  C23  C22  -179.92  30.0  3
 KVI  Var_14    H58  C31  C30  C29   179.71  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KVI  chir_01  C33  C35  C34  N10  negativ
 KVI  chir_02  C35  O9   C33  C36  negativ
 KVI  chir_03  C14  N8   C15  C16  positiv
 KVI  chir_04  C16  C14  C17  C18  positiv
 KVI  chir_05  C20  N9   C21  C25  negativ
 KVI  chir_06  C27  C26  C28  C32  negativ
 KVI  chir_07  C9   N6   C10  C11  positiv
 KVI  chir_08  C1   N1   C6   C2   positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 KVI  plan-1  C7   0.020
 KVI  plan-1  O2   0.020
 KVI  plan-1  C8   0.020
 KVI  plan-1  N10  0.020
 KVI  plan-1  C33  0.020
 KVI  plan-1  H9   0.020
 KVI  plan-2  C20  0.020
 KVI  plan-2  C25  0.020
 KVI  plan-2  O6   0.020
 KVI  plan-2  C26  0.020
 KVI  plan-3  C4   0.020
 KVI  plan-3  N2   0.020
 KVI  plan-3  C5   0.020
 KVI  plan-3  N4   0.020
 KVI  plan-3  N3   0.020
 KVI  plan-3  H26  0.020
 KVI  plan-3  H28  0.020
 KVI  plan-3  H29  0.020
 KVI  plan-3  H27  0.020
 KVI  plan-4  C33  0.020
 KVI  plan-4  C34  0.020
 KVI  plan-4  O8   0.020
 KVI  plan-4  N8   0.020
 KVI  plan-4  C14  0.020
 KVI  plan-4  H40  0.020
 KVI  plan-5  C14  0.020
 KVI  plan-5  C15  0.020
 KVI  plan-5  O5   0.020
 KVI  plan-5  N9   0.020
 KVI  plan-5  C20  0.020
 KVI  plan-5  H45  0.020
 KVI  plan-6  C27  0.020
 KVI  plan-6  C32  0.020
 KVI  plan-6  O7   0.020
 KVI  plan-6  N6   0.020
 KVI  plan-6  C9   0.020
 KVI  plan-6  H35  0.020
 KVI  plan-7  C9   0.020
 KVI  plan-7  C10  0.020
 KVI  plan-7  O3   0.020
 KVI  plan-7  N1   0.020
 KVI  plan-7  C1   0.020
 KVI  plan-7  H25  0.020
 KVI  plan-8  C12  0.020
 KVI  plan-8  C13  0.020
 KVI  plan-8  O4   0.020
 KVI  plan-8  N7   0.020
 KVI  plan-8  H38  0.020
 KVI  plan-8  H39  0.020
 KVI  plan-9  C1   0.020
 KVI  plan-9  C6   0.020
 KVI  plan-9  O1   0.020
 KVI  plan-9  N5   0.020
 KVI  plan-9  H30  0.020
 KVI  plan-9  H31  0.020

